2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid

C18H17ClN4O4S — CID 23204031

IUPAC2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C17H13ClN4O.CH4O3S/c18-13-7-3-1-6-11(13)15-9-12(16(23)22-17(19)20)10-5-2-4-8-14(10)21-15;1-5(2,3)4/h1-9H,(H4,19,20,22,23);1H3,(H,2,3,4)
InChIKeyCXZNLCAAPRZNSE-UHFFFAOYSA-N
MW420.88 g/mol
LogP2.47
Rot. Bonds2

About 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid

2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid (PubChem CID 23204031) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
PubChem CID23204031
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Name2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C17H13ClN4O.CH4O3S/c18-13-7-3-1-6-11(13)15-9-12(16(23)22-17(19)20)10-5-2-4-8-14(10)21-15;1-5(2,3)4/h1-9H,(H4,19,20,22,23);1H3,(H,2,3,4)
InChIKeyCXZNLCAAPRZNSE-UHFFFAOYSA-N
XLogP2.47
TPSA148.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
CID 23204013
2-(2-butan-2-ylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955934
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
(2-amino-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2373664
N-(diaminomethylidene)-2-[2-(3-methylpentyl)phenyl]quinoline-4-carboxamide
CID 19955955
N-(2-amino-2-oxoethoxy)-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 167970107
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
2-(2-chlorophenyl)-N-(pentan-3-ylideneamino)quinoline-4-carboxamide
CID 16553720
2-(2-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 2168182
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid?
The IUPAC name of 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid (CID 23204031) is 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid?
The canonical SMILES for 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid?
The InChIKey is CXZNLCAAPRZNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O.CH4O3S/c18-13-7-3-1-6-11(13)15-9-12(16(23)22-17(19)20)10-5-2-4-8-14(10)21-15;1-5(2,3)4/h1-9H,(H4,19,20,22,23);1H3,(H,2,3,4).
What are the key properties of 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid?
2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid has a molecular weight of 420.88 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 23204031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).